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<div dir="ltr" data-setdir="false"><div><div dir="ltr" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">Dear Mr. Hammad,</div><div dir="ltr" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><br clear="none"></div><div dir="ltr" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">Could you please give some(1 or 2) examples to illustrate the difference, or just paste the format of Avorgado, so that we would be easier to reach the question?</div><div dir="ltr" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">Thanks.</div><div dir="ltr" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><br clear="none"></div><div dir="ltr" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">Hsin-Ying Lu</div></div><br></div><div><br></div>
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在 2024年2月20日 星期二 上午06:03:43 [GMT+8]， Microsoft.com team<hammad_tarek@hotmail.com> 寫道：
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<div><div id="ydp4865529dyiv6225886199"><div><div id="ydp4865529dyiv6225886199edo-message"><div><div style="font-size:16px;">Dear Husak</div><div style="font-size:16px;">Thanks a lot for your kind reply.</div><div style="font-size:16px;">However, I need to perform some dft calculations on isolated molecules and in some examples they introduced the atomic coordinates in the scf file for isolated molecules, but the coordinates were different from those produced by avogadro and data base!!!!.</div><div style="font-size:16px;">I hope to guide me in building up scf file for isolated molecules.</div><div style="font-size:16px;">Thanks once again. </div><div style="font-size:16px;"><br clear="none"></div><div style="font-size:16px;"><br clear="none"></div><div id="ydp4865529dyiv6225886199edo-signature"></div></div></div><div id="ydp4865529dyiv6225886199edo-original"><div><blockquote type="cite" style="margin:1ex 0 0 0 !important;border-left:1px #ccc solid !important;padding-left:0.4ex !important;"><div id="ydp4865529dyiv6225886199edo-meta">On 19 Feb 2024 at 23:20, Husak Michal via users <<a shape="rect" href="mailto:users@lists.quantum-espresso.org" rel="nofollow" target="_blank">users@lists.quantum-espresso.org</a>> wrote: <br clear="none"><br clear="none"></div><pre>For solids:<br clear="none">CSD database - organic<br clear="none">ICSD database - inorganic<br clear="none">Rest : molecular modeling as starting point ? Try Avogadro free code before something more complex ...<br clear="none">Maybe I do not understand the question. Coorinates are experimentaly known only for solids<br clear="none">becouse only X-ray , neutron or electron diffraction on periodic solid is able to determine 3D structure ....<br clear="none"><br clear="none">Michal Husak<br clear="none">UCT Prague ...<br clear="none">________________________________<br clear="none">From: users <users-bounces@<a shape="rect">lists.quantum-espresso.org</a>> on behalf of Tarek Hammad <Hammad_Tarek@hotmail.com><br clear="none">Sent: Monday, February 19, 2024 9:11:53 PM<br clear="none">To: Quantum ESPRESSO users Forum<br clear="none">Subject: [SPAM] [QE-users] atomic positions/coordinates for single molecule<br clear="none"><br clear="none">Dear all<br clear="none"><br clear="none">How can I obtain the atomic coordinates for single molecules??? for<br clear="none">solid state, It is well known for me.<br clear="none"><br clear="none">Thanks a lot in advance.<br clear="none"><br clear="none">Tarek Hammad.<br clear="none"><br clear="none">_______________________________________________<br clear="none">The Quantum ESPRESSO community stands by the Ukrainian<br clear="none">people and expresses its concerns about the devastating<br clear="none">effects that the Russian military offensive has on their<br clear="none">country and on the free and peaceful scientific, cultural,<br clear="none">and economic cooperation amongst peoples<br clear="none">_______________________________________________<br clear="none">Quantum ESPRESSO is supported by MaX (<a shape="rect">www.max-centre.eu</a><<a shape="rect" href="http://www.max-centre.eu" rel="nofollow" target="_blank">http://www.max-centre.eu</a>>)<br clear="none">users mailing list users@<a shape="rect">lists.quantum-espresso.org</a><br clear="none"><a shape="rect" href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="nofollow" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><div id="ydp4865529dyiv6225886199yqtfd35610" class="ydp4865529dyiv6225886199yqt7597367056"><br clear="none">_______________________________________________<br clear="none">The Quantum ESPRESSO community stands by the Ukrainian<br clear="none">people and expresses its concerns about the devastating<br clear="none">effects that the Russian military offensive has on their<br clear="none">country and on the free and peaceful scientific, cultural,<br clear="none">and economic cooperation amongst peoples<br clear="none">_______________________________________________<br clear="none">Quantum ESPRESSO is supported by MaX (<a shape="rect">www.max-centre.eu</a>)<br clear="none">users mailing list users@<a shape="rect">lists.quantum-espresso.org</a><br clear="none"><a shape="rect" href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="nofollow" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br clear="none"></div></pre><div id="ydp4865529dyiv6225886199yqtfd45789" class="ydp4865529dyiv6225886199yqt7597367056">
<br clear="none"> </div></blockquote></div></div></div></div><div class="ydp4865529dyqt7597367056" id="ydp4865529dyqtfd45918">_______________________________________________<br clear="none">The Quantum ESPRESSO community stands by the Ukrainian<br clear="none">people and expresses its concerns about the devastating<br clear="none">effects that the Russian military offensive has on their<br clear="none">country and on the free and peaceful scientific, cultural,<br clear="none">and economic cooperation amongst peoples<br clear="none">_______________________________________________<br clear="none">Quantum ESPRESSO is supported by MaX (www.max-centre.eu)<br clear="none">users mailing list <a shape="rect" href="mailto:users@lists.quantum-espresso.org" rel="nofollow" target="_blank">users@lists.quantum-espresso.org</a><br clear="none"><a shape="rect" href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="nofollow" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></div>
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